. 2021 Jul 22;12:4468. doi: 10.1038/s41467-021-24525-7

Table 1.

Accuracy of the best performing representation for each dataset at maximum training set size N^train and for test set size N^test specified.

	N^train	N^test	MAE [Å]	RMSD [Å]	Representation
C₇O₂H₁₀	4876	1219	0.14	0.44	Bond hop
C₇NOH₁₁	4687	1172	0.12	0.42	Bond length
E2 TS	1344	335	0.15	0.42	Bond length
SN2 TS	2228	556	0.19	0.44	Bond order
Carbenes	4004	1002	0.13	0.38	Bond length
Elpasolite	8472	1528	0.16	0.15	FLLA

Mean absolute error (MAE) of interatomic distances and root-mean-square-deviation (RMSD) calculated for heavy atoms only.